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Sm5URh6

Alexandria ALEX

Alex-ID: agm014127364 · Space group: C2/m (#12)

Basic Information

Formula
Sm5URh6
Alex-ID
agm014127364
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.45
ų
Cell a
8.4373
Å
Cell b
8.4373
Å
Cell c
7.4400
Å
α angle
77.37
°
β angle
77.37
°
γ angle
30.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5URh6
Sm
5.00 · 41.7%
U
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7253
eV/atom
Corrected total energy
-87.7178
eV
Raw total energy
-87.7178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
7.6816
Total magnetisation
0.3134
μB

Additional Information

Prototype ID

AB5C6_228_spg12

Decomposition

Sm5URh6

Computed at

2024-09-04 06:31:20.685722

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014127364).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm014127364
data_agm014127364
_cell_length_a     8.43726
_cell_length_b     8.43726
_cell_length_c     7.43996
_cell_angle_alpha  77.36955
_cell_angle_beta   77.36955
_cell_angle_gamma  30.58192
_cell_volume       262.44568
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.32134 0.32134 0.09056 1.00000
  Sm2 Sm 0.67172 0.67172 0.41481 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.32828 0.32828 0.58519 1.00000
  Sm5 Sm 0.67866 0.67866 0.90944 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.13714 0.13714 0.69498 1.00000
  Rh2 Rh 0.13050 0.13050 0.16629 1.00000
  Rh3 Rh 0.50133 0.50133 0.79212 1.00000
  Rh4 Rh 0.49867 0.49867 0.20788 1.00000
  Rh5 Rh 0.86950 0.86950 0.83371 1.00000
  Rh6 Rh 0.86286 0.86286 0.30502 1.00000
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